2-{[6-(2,3-dimethoxy-5-methylphenyl)quinazolin-4-yl]amino}ethan-1-ol

• ChemBase编号: 748615
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12cc(c3c(c(cc(c3)C)OC)OC)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C19H21N3O3/c1-12-8-14(18(25-3)17(9-12)24-2)13-4-5-16-15(10-13)19(20-6-7-23)22-11-21-16/h4-5,8-11,23H,6-7H2,1-3H3,(H,20,21,22)
• InChIKey: BIDIOVUJVPSRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(2,3-dimethoxy-5-methylphenyl)quinazolin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(2,3-dimethoxy-5-methylphenyl)quinazolin-4-yl]amino}ethanol
• 别名: 2-{[6-(2,3-dimethoxy-5-methylphenyl)quinazolin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585419
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5778944
• LogD (pH = 7.4): 2.6465487
• Log P: 2.6475005
• 摩尔折射率: 98.7039 cm^3
• 极化性: 39.258728 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.84
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6